data_bmse000196 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000196 _Entry.Title methyl_N_acetyl_alpha_D_glucosaminide _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000196 _Entry.BMRB_internal_directory_name methyl_N_acetyl_alpha_D_glucosaminide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000196 2 Ian Lewis ? bmse000196 3 Francisca Jofre ? bmse000196 4 Mark Anderson E. bmse000196 5 John Markley L. bmse000196 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000196 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000196 '1H chemical shifts' 13 bmse000196 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000196 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000196 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000196 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000196 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000196 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000196 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000196 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000196 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000196 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000196 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000196 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000196 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000196 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000196 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000196 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000196 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000196 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165015 to database loop' bmse000196 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000196 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000196 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000196 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000196 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000196 1 2 T. Barrett T. ? bmse000196 1 3 D. Benson D. A. bmse000196 1 4 S. Bryant S. H. bmse000196 1 5 K. Canese K. ? bmse000196 1 6 V. Chetvenin V. ? bmse000196 1 7 D. Church D. M. bmse000196 1 8 M. DiCuccio M. ? bmse000196 1 9 R. Edgar R. ? bmse000196 1 10 S. Federhen S. ? bmse000196 1 11 L. Geer L. Y. bmse000196 1 12 W. Helmberg W. ? bmse000196 1 13 Y. Kapustin Y. ? bmse000196 1 14 D. Kenton D. L. bmse000196 1 15 O. Khovayko O. ? bmse000196 1 16 D. Lipman D. J. bmse000196 1 17 T. Madden T. L. bmse000196 1 18 D. Maglott D. R. bmse000196 1 19 J. Ostell J. ? bmse000196 1 20 K. Pruitt K. D. bmse000196 1 21 G. Schuler G. D. bmse000196 1 22 L. Schriml L. M. bmse000196 1 23 E. Sequeira E. ? bmse000196 1 24 S. Sherry S. T. bmse000196 1 25 K. Sirotkin K. ? bmse000196 1 26 A. Souvorov A. ? bmse000196 1 27 G. Starchenko G. ? bmse000196 1 28 T. Suzek T. O. bmse000196 1 29 R. Tatusov R. ? bmse000196 1 30 T. Tatusova T. A. bmse000196 1 31 L. Bagner L. ? bmse000196 1 32 E. Yaschenko E. ? bmse000196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000196 _Assembly.ID 1 _Assembly.Name 'Methyl N-acetyl-alpha-D-glucosaminide' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 methyl_N_acetyl_alpha_D_glucosaminide 1 $methyl_N_acetyl_alpha_D_glucosaminide yes native no no bmse000196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_methyl_N_acetyl_alpha_D_glucosaminide _Entity.Sf_category entity _Entity.Sf_framecode methyl_N_acetyl_alpha_D_glucosaminide _Entity.Entry_ID bmse000196 _Entity.ID 1 _Entity.Name 'Methyl N-acetyl-alpha-D-glucosaminide' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000196 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000196 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $methyl_N_acetyl_alpha_D_glucosaminide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000196 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000196 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $methyl_N_acetyl_alpha_D_glucosaminide 'chemical synthesis' bmse000196 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000196 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Methyl N-acetyl-alpha-D-glucosaminide' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H17 N O6' _Chem_comp.Formula_weight 235.2343800000 _Chem_comp.Formula_mono_iso_wt_nat 235.105587284 _Chem_comp.Formula_mono_iso_wt_13C 244.135780824 _Chem_comp.Formula_mono_iso_wt_15N 236.102622177 _Chem_comp.Formula_mono_iso_wt_13C_15N 245.1328157169 _Chem_comp.Image_file_name bmse000196.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000196.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Methyl-2-acetamido-2-deoxy-D-glucopyranoside synonym bmse000196 1 Methyl-N-acetylglucosamine synonym bmse000196 1 'alpha-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-' synonym bmse000196 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1 ; INCHI na na bmse000196 1 InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1 INCHI ALATIS 3.003 bmse000196 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]acetamide IUPAC bmse000196 1 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-3-yl]acetamide IUPAC_TRADITIONAL bmse000196 1 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide IUPAC_CAS bmse000196 1 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide IUPAC_OPENEYE bmse000196 1 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide IUPAC_SYSTEMATIC bmse000196 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O bmse000196 1 canonical CC(=O)NC1C(C(C(OC1OC)CO)O)O bmse000196 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C6 C 4.2690 0.8100 1 bmse000196 1 C8 C 3.4030 0.3100 2 bmse000196 1 C9 C 5.1350 0.3100 3 bmse000196 1 O16 O 5.1350 -0.6900 4 bmse000196 1 C7 C 3.4030 -0.6900 5 bmse000196 1 C5 C 4.2690 -1.1900 6 bmse000196 1 N10 N 4.2690 1.8100 7 bmse000196 1 C4 C 5.1350 2.3100 8 bmse000196 1 O12 O 6.0010 1.8100 9 bmse000196 1 O14 O 2.5369 0.8100 10 bmse000196 1 O13 O 2.5369 -1.1900 11 bmse000196 1 O15 O 6.0010 0.8100 12 bmse000196 1 C3 C 4.2690 -2.1900 13 bmse000196 1 O11 O 5.1350 -2.6900 14 bmse000196 1 C1 C 5.1350 3.3100 15 bmse000196 1 C2 C 6.8671 0.3100 16 bmse000196 1 H26 H 4.8059 1.1200 17 bmse000196 1 H28 H 3.4030 0.9300 18 bmse000196 1 H29 H 5.1350 0.9300 19 bmse000196 1 H27 H 2.8660 -0.3800 20 bmse000196 1 H25 H 4.8059 -1.5000 21 bmse000196 1 H30 H 3.7321 2.1200 22 bmse000196 1 H33 H 2.0000 0.5000 23 bmse000196 1 H32 H 2.5369 -1.8100 24 bmse000196 1 H23 H 3.6584 -2.0823 25 bmse000196 1 H24 H 4.0569 -2.7726 26 bmse000196 1 H31 H 5.1350 -3.3100 27 bmse000196 1 H18 H 5.7550 3.3100 28 bmse000196 1 H17 H 5.1350 3.9300 29 bmse000196 1 H19 H 4.5150 3.3100 30 bmse000196 1 H20 H 6.5571 -0.2269 31 bmse000196 1 H21 H 7.4040 -0.0000 32 bmse000196 1 H22 H 7.1771 0.8469 33 bmse000196 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000196 1 C8 C2 BMRB bmse000196 1 C9 C3 BMRB bmse000196 1 O16 O4 BMRB bmse000196 1 C7 C5 BMRB bmse000196 1 C5 C6 BMRB bmse000196 1 N10 N7 BMRB bmse000196 1 C4 C8 BMRB bmse000196 1 O12 O9 BMRB bmse000196 1 O14 O10 BMRB bmse000196 1 O13 O11 BMRB bmse000196 1 O15 O12 BMRB bmse000196 1 C3 C13 BMRB bmse000196 1 O11 O14 BMRB bmse000196 1 C1 C15 BMRB bmse000196 1 C2 C16 BMRB bmse000196 1 H26 H17 BMRB bmse000196 1 H28 H18 BMRB bmse000196 1 H29 H19 BMRB bmse000196 1 H27 H20 BMRB bmse000196 1 H25 H21 BMRB bmse000196 1 H30 H22 BMRB bmse000196 1 H33 H23 BMRB bmse000196 1 H32 H24 BMRB bmse000196 1 H23 H25 BMRB bmse000196 1 H24 H26 BMRB bmse000196 1 H31 H27 BMRB bmse000196 1 H18 H28 BMRB bmse000196 1 H17 H29 BMRB bmse000196 1 H19 H30 BMRB bmse000196 1 H20 H31 BMRB bmse000196 1 H21 H32 BMRB bmse000196 1 H22 H33 BMRB bmse000196 1 C6 C6 ALATIS bmse000196 1 C8 C8 ALATIS bmse000196 1 C9 C9 ALATIS bmse000196 1 O16 O16 ALATIS bmse000196 1 C7 C7 ALATIS bmse000196 1 C5 C5 ALATIS bmse000196 1 N10 N10 ALATIS bmse000196 1 C4 C4 ALATIS bmse000196 1 O12 O12 ALATIS bmse000196 1 O14 O14 ALATIS bmse000196 1 O13 O13 ALATIS bmse000196 1 O15 O15 ALATIS bmse000196 1 C3 C3 ALATIS bmse000196 1 O11 O11 ALATIS bmse000196 1 C1 C1 ALATIS bmse000196 1 C2 C2 ALATIS bmse000196 1 H26 H26 ALATIS bmse000196 1 H28 H28 ALATIS bmse000196 1 H29 H29 ALATIS bmse000196 1 H27 H27 ALATIS bmse000196 1 H25 H25 ALATIS bmse000196 1 H30 H30 ALATIS bmse000196 1 H33 H33 ALATIS bmse000196 1 H32 H32 ALATIS bmse000196 1 H23 H23 ALATIS bmse000196 1 H24 H24 ALATIS bmse000196 1 H31 H31 ALATIS bmse000196 1 H18 H18 ALATIS bmse000196 1 H17 H17 ALATIS bmse000196 1 H19 H19 ALATIS bmse000196 1 H20 H20 ALATIS bmse000196 1 H21 H21 ALATIS bmse000196 1 H22 H22 ALATIS bmse000196 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C6 C8 bmse000196 1 2 covalent SING C6 C9 bmse000196 1 3 covalent SING C6 N10 bmse000196 1 4 covalent SING C6 H26 bmse000196 1 5 covalent SING C8 C7 bmse000196 1 6 covalent SING C8 O14 bmse000196 1 7 covalent SING C8 H28 bmse000196 1 8 covalent SING C9 O16 bmse000196 1 9 covalent SING C9 O15 bmse000196 1 10 covalent SING C9 H29 bmse000196 1 11 covalent SING O16 C5 bmse000196 1 12 covalent SING C7 C5 bmse000196 1 13 covalent SING C7 O13 bmse000196 1 14 covalent SING C7 H27 bmse000196 1 15 covalent SING C5 C3 bmse000196 1 16 covalent SING C5 H25 bmse000196 1 17 covalent SING N10 C4 bmse000196 1 18 covalent SING N10 H30 bmse000196 1 19 covalent DOUB C4 O12 bmse000196 1 20 covalent SING C4 C1 bmse000196 1 21 covalent SING O14 H33 bmse000196 1 22 covalent SING O13 H32 bmse000196 1 23 covalent SING O15 C2 bmse000196 1 24 covalent SING C3 O11 bmse000196 1 25 covalent SING C3 H23 bmse000196 1 26 covalent SING C3 H24 bmse000196 1 27 covalent SING O11 H31 bmse000196 1 28 covalent SING C1 H18 bmse000196 1 29 covalent SING C1 H17 bmse000196 1 30 covalent SING C1 H19 bmse000196 1 31 covalent SING C2 H20 bmse000196 1 32 covalent SING C2 H21 bmse000196 1 33 covalent SING C2 H22 bmse000196 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165015 sid 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 no PubChem 673727 sid 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 no PubChem 96523 cid 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 no 'CAS Registry' 6082-04-8 'registry number' 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 no NSC 77914 ? 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 no PDB MGC 'Chemical Component' 'Methyl N-acetyl-alpha-D-glucosaminide' 'matching entry' bmse000196 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000196 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000196 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Methyl-N-acetylglucosamine 'natural abundance' 1 $methyl_N_acetyl_alpha_D_glucosaminide Solute 100 mM Sigma 'Methyl N-acetyl-alpha-D-glucosaminide' 094K1696 bmse000196 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000196 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000196 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000196 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000196 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000196 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000196 1 temperature 298 K bmse000196 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000196 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000196 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000196 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000196 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000196 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000196 2 Processing bmse000196 2 'Data analysis' bmse000196 2 'Peak picking' bmse000196 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000196 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000196 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000196 3 'Peak picking' bmse000196 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000196 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000196 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000196 4 'Peak picking' bmse000196 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000196 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000196 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000196 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000196 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000196 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000196 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000196 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000196 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000196 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000196 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000196 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000196 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000196 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000196 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000196 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000196 1 3 '1D 13C' 1 $sample_1 bmse000196 1 4 '1D DEPT90' 1 $sample_1 bmse000196 1 5 '1D DEPT135' 1 $sample_1 bmse000196 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000196 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000196 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C6 C 13 56.329 1 C1 bmse000196 1 2 1 1 1 C8 C 13 74.368 4 C2 bmse000196 1 3 1 1 1 C9 C 13 100.785 ? C3 bmse000196 1 4 1 1 1 C7 C 13 73.817 4 C5 bmse000196 1 5 1 1 1 C5 C 13 72.662 4 C6 bmse000196 1 6 1 1 1 C4 C 13 177.781 1 C8 bmse000196 1 7 1 1 1 C3 C 13 63.243 1 C13 bmse000196 1 8 1 1 1 C1 C 13 24.595 1 C15 bmse000196 1 9 1 1 1 C2 C 13 57.842 1 C16 bmse000196 1 10 1 1 1 H26 H 1 4.751 1 H17 bmse000196 1 11 1 1 1 H28 H 1 3.897 4 H18 bmse000196 1 12 1 1 1 H29 H 1 3.897 1 H19 bmse000196 1 13 1 1 1 H27 H 1 3.732 4 H20 bmse000196 1 14 1 1 1 H25 H 1 3.469 4 H21 bmse000196 1 15 1 1 1 H23 H 1 3.732 1 H25 bmse000196 1 16 1 1 1 H24 H 1 3.732 1 H26 bmse000196 1 17 1 1 1 H18 H 1 2.028 1 H28 bmse000196 1 18 1 1 1 H17 H 1 2.028 1 H29 bmse000196 1 19 1 1 1 H19 H 1 2.028 1 H30 bmse000196 1 20 1 1 1 H20 H 1 3.376 1 H31 bmse000196 1 21 1 1 1 H21 H 1 3.376 1 H32 bmse000196 1 22 1 1 1 H22 H 1 3.376 1 H33 bmse000196 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000196 1 1 4 bmse000196 1 1 5 bmse000196 1 2 11 bmse000196 1 2 13 bmse000196 1 2 14 bmse000196 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000196 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000196 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000196 1 2 $software_4 bmse000196 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000196 1 2 bmse000196 1 3 bmse000196 1 4 bmse000196 1 5 bmse000196 1 6 bmse000196 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 volume bmse000196 1 2 2 volume bmse000196 1 3 3 volume bmse000196 1 4 1 volume bmse000196 1 5 3 volume bmse000196 1 6 3 volume bmse000196 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.751 d bmse000196 1 2 1 3.897 t bmse000196 1 3 1 3.732 m bmse000196 1 4 1 3.469 t bmse000196 1 5 1 3.376 s bmse000196 1 6 1 2.028 s bmse000196 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.751 1 1 1 H26 ? bmse000196 1 2 1 3.897 1 1 1 H29 'H 19 is in that peak along with any of the other 3 H' bmse000196 1 2 1 3.897 1 1 1 H28 'H 19 is in that peak along with any of the other 3 H' bmse000196 1 2 1 3.897 1 1 1 H27 'H 19 is in that peak along with any of the other 3 H' bmse000196 1 2 1 3.897 1 1 1 H25 'H 19 is in that peak along with any of the other 3 H' bmse000196 1 3 1 3.732 1 1 1 H23 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 1 3 1 3.732 1 1 1 H24 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 1 3 1 3.732 1 1 1 H28 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 1 3 1 3.732 1 1 1 H27 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 1 3 1 3.732 1 1 1 H25 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 1 4 1 3.469 1 1 1 H28 ? bmse000196 1 4 1 3.469 1 1 1 H27 ? bmse000196 1 4 1 3.469 1 1 1 H25 ? bmse000196 1 5 1 3.376 1 1 1 H20 ? bmse000196 1 5 1 3.376 1 1 1 H21 ? bmse000196 1 5 1 3.376 1 1 1 H22 ? bmse000196 1 6 1 2.028 1 1 1 H18 ? bmse000196 1 6 1 2.028 1 1 1 H17 ? bmse000196 1 6 1 2.028 1 1 1 H19 ? bmse000196 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000196 1 2 bmse000196 1 3 bmse000196 1 4 bmse000196 1 5 bmse000196 1 6 bmse000196 1 7 bmse000196 1 8 bmse000196 1 9 bmse000196 1 10 bmse000196 1 11 bmse000196 1 12 bmse000196 1 13 bmse000196 1 14 bmse000196 1 15 bmse000196 1 16 bmse000196 1 17 bmse000196 1 18 bmse000196 1 19 bmse000196 1 20 bmse000196 1 21 bmse000196 1 22 bmse000196 1 23 bmse000196 1 24 bmse000196 1 25 bmse000196 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 100.502 Height bmse000196 1 2 5.158 Height bmse000196 1 3 5.180 Height bmse000196 1 4 2.207 Height bmse000196 1 5 2.184 Height bmse000196 1 6 3.165 Height bmse000196 1 7 4.485 Height bmse000196 1 8 3.774 Height bmse000196 1 9 3.549 Height bmse000196 1 10 2.859 Height bmse000196 1 11 3.368 Height bmse000196 1 12 1.549 Height bmse000196 1 13 2.071 Height bmse000196 1 14 2.687 Height bmse000196 1 15 3.826 Height bmse000196 1 16 3.827 Height bmse000196 1 17 1.693 Height bmse000196 1 18 2.101 Height bmse000196 1 19 2.065 Height bmse000196 1 20 1.838 Height bmse000196 1 21 3.068 Height bmse000196 1 22 4.097 Height bmse000196 1 23 2.055 Height bmse000196 1 24 28.032 Height bmse000196 1 25 27.998 Height bmse000196 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.803 bmse000196 1 2 1 4.756 bmse000196 1 3 1 4.747 bmse000196 1 4 1 3.922 bmse000196 1 5 1 3.914 bmse000196 1 6 1 3.896 bmse000196 1 7 1 3.888 bmse000196 1 8 1 3.858 bmse000196 1 9 1 3.853 bmse000196 1 10 1 3.796 bmse000196 1 11 1 3.783 bmse000196 1 12 1 3.765 bmse000196 1 13 1 3.752 bmse000196 1 14 1 3.732 bmse000196 1 15 1 3.709 bmse000196 1 16 1 3.683 bmse000196 1 17 1 3.673 bmse000196 1 18 1 3.662 bmse000196 1 19 1 3.656 bmse000196 1 20 1 3.648 bmse000196 1 21 1 3.493 bmse000196 1 22 1 3.470 bmse000196 1 23 1 3.446 bmse000196 1 24 1 3.375 bmse000196 1 25 1 2.028 bmse000196 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000196 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000196 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000196 2 2 $software_4 bmse000196 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000196 2 2 bmse000196 2 3 bmse000196 2 4 bmse000196 2 5 bmse000196 2 6 bmse000196 2 7 bmse000196 2 8 bmse000196 2 9 bmse000196 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.181 s bmse000196 2 2 1 100.785 ? bmse000196 2 3 1 74.368 ? bmse000196 2 4 1 73.817 ? bmse000196 2 5 1 72.662 ? bmse000196 2 6 1 63.243 ? bmse000196 2 7 1 57.842 ? bmse000196 2 8 1 56.329 ? bmse000196 2 9 1 24.595 ? bmse000196 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 177.181 1 1 1 C4 bmse000196 2 2 1 100.785 1 1 1 C9 bmse000196 2 3 1 74.368 1 1 1 C8 bmse000196 2 3 1 74.368 1 1 1 C7 bmse000196 2 3 1 74.368 1 1 1 C5 bmse000196 2 4 1 73.817 1 1 1 C8 bmse000196 2 4 1 73.817 1 1 1 C7 bmse000196 2 4 1 73.817 1 1 1 C5 bmse000196 2 5 1 72.662 1 1 1 C8 bmse000196 2 5 1 72.662 1 1 1 C7 bmse000196 2 5 1 72.662 1 1 1 C5 bmse000196 2 6 1 63.243 1 1 1 C3 bmse000196 2 7 1 57.842 1 1 1 C2 bmse000196 2 8 1 56.329 1 1 1 C6 bmse000196 2 9 1 24.595 1 1 1 C1 bmse000196 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000196 2 2 bmse000196 2 3 bmse000196 2 4 bmse000196 2 5 bmse000196 2 6 bmse000196 2 7 bmse000196 2 8 bmse000196 2 9 bmse000196 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 34.817 Height bmse000196 2 2 82.939 Height bmse000196 2 3 103.998 Height bmse000196 2 4 82.965 Height bmse000196 2 5 100.346 Height bmse000196 2 6 78.371 Height bmse000196 2 7 91.972 Height bmse000196 2 8 91.754 Height bmse000196 2 9 70.756 Height bmse000196 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 177.188 bmse000196 2 2 1 100.791 bmse000196 2 3 1 74.390 bmse000196 2 4 1 73.830 bmse000196 2 5 1 72.678 bmse000196 2 6 1 63.266 bmse000196 2 7 1 57.863 bmse000196 2 8 1 56.353 bmse000196 2 9 1 24.613 bmse000196 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000196 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000196 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000196 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000196 3 2 bmse000196 3 3 bmse000196 3 4 bmse000196 3 5 bmse000196 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 100.78 s bmse000196 3 2 1 74.372 ? bmse000196 3 3 1 73.819 ? bmse000196 3 4 1 72.66 ? bmse000196 3 5 1 56.331 ? bmse000196 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 100.78 1 1 1 C9 bmse000196 3 2 1 74.372 1 1 1 C8 bmse000196 3 2 1 74.372 1 1 1 C7 bmse000196 3 2 1 74.372 1 1 1 C5 bmse000196 3 3 1 73.819 1 1 1 C8 bmse000196 3 3 1 73.819 1 1 1 C7 bmse000196 3 3 1 73.819 1 1 1 C5 bmse000196 3 4 1 72.66 1 1 1 C8 bmse000196 3 4 1 72.66 1 1 1 C7 bmse000196 3 4 1 72.66 1 1 1 C5 bmse000196 3 5 1 56.331 1 1 1 C6 bmse000196 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000196 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000196 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000196 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000196 4 2 bmse000196 4 3 bmse000196 4 4 bmse000196 4 5 bmse000196 4 6 bmse000196 4 7 bmse000196 4 8 bmse000196 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 100.782 positive s bmse000196 4 2 1 74.375 positive ? bmse000196 4 3 1 73.816 positive ? bmse000196 4 4 1 72.655 positive ? bmse000196 4 5 1 63.247 negative ? bmse000196 4 6 1 57.823 positive ? bmse000196 4 7 1 56.327 positive ? bmse000196 4 8 1 24.594 positive ? bmse000196 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 100.782 1 1 1 C9 bmse000196 4 2 1 74.375 1 1 1 C8 bmse000196 4 2 1 74.375 1 1 1 C7 bmse000196 4 2 1 74.375 1 1 1 C5 bmse000196 4 3 1 73.816 1 1 1 C8 bmse000196 4 3 1 73.816 1 1 1 C7 bmse000196 4 3 1 73.816 1 1 1 C5 bmse000196 4 4 1 72.655 1 1 1 C8 bmse000196 4 4 1 72.655 1 1 1 C7 bmse000196 4 4 1 72.655 1 1 1 C5 bmse000196 4 5 1 63.247 1 1 1 C3 bmse000196 4 6 1 57.823 1 1 1 C2 bmse000196 4 7 1 56.327 1 1 1 C6 bmse000196 4 8 1 24.594 1 1 1 C1 bmse000196 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000196 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000196 5 2 C 13 'Full C' 9960.1593625498 bmse000196 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000196 5 3 $software_3 bmse000196 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000196 5 2 ? bmse000196 5 3 ? bmse000196 5 4 ? bmse000196 5 5 ? bmse000196 5 6 ? bmse000196 5 7 ? bmse000196 5 8 ? bmse000196 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.775 bmse000196 5 1 2 100.693 bmse000196 5 2 1 3.909 bmse000196 5 2 2 56.306 bmse000196 5 3 1 3.794 bmse000196 5 3 2 63.167 bmse000196 5 4 1 3.725 bmse000196 5 4 2 73.738 bmse000196 5 5 1 3.473 bmse000196 5 5 2 72.603 bmse000196 5 6 1 3.379 bmse000196 5 6 2 57.738 bmse000196 5 7 1 3.664 bmse000196 5 7 2 74.33 bmse000196 5 8 1 2.032 bmse000196 5 8 2 24.517 bmse000196 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.775 1 1 1 H26 ? bmse000196 5 1 2 100.693 1 1 1 C9 ? bmse000196 5 2 1 3.909 1 1 1 H29 'H 19 is in that peak along with any of the other 3 H' bmse000196 5 2 1 3.909 1 1 1 H28 'H 19 is in that peak along with any of the other 3 H' bmse000196 5 2 1 3.909 1 1 1 H27 'H 19 is in that peak along with any of the other 3 H' bmse000196 5 2 1 3.909 1 1 1 H25 'H 19 is in that peak along with any of the other 3 H' bmse000196 5 2 2 56.306 1 1 1 C6 ? bmse000196 5 3 1 3.794 1 1 1 H23 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 5 3 1 3.794 1 1 1 H24 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 5 3 1 3.794 1 1 1 H28 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 5 3 1 3.794 1 1 1 H27 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 5 3 1 3.794 1 1 1 H25 'H25 and H26 are in the peak along with two other hydrogens that can be either H18, 20, or 21' bmse000196 5 3 2 63.167 1 1 1 C3 ? bmse000196 5 4 1 3.725 1 1 1 H28 ? bmse000196 5 4 1 3.725 1 1 1 H27 ? bmse000196 5 4 1 3.725 1 1 1 H25 ? bmse000196 5 4 2 73.738 1 1 1 C8 ? bmse000196 5 4 2 73.738 1 1 1 C7 ? bmse000196 5 4 2 73.738 1 1 1 C5 ? bmse000196 5 5 1 3.473 1 1 1 H28 ? bmse000196 5 5 1 3.473 1 1 1 H27 ? bmse000196 5 5 1 3.473 1 1 1 H25 ? bmse000196 5 5 2 72.603 1 1 1 C8 ? bmse000196 5 5 2 72.603 1 1 1 C7 ? bmse000196 5 5 2 72.603 1 1 1 C5 ? bmse000196 5 6 1 3.379 1 1 1 H20 ? bmse000196 5 6 1 3.379 1 1 1 H21 ? bmse000196 5 6 1 3.379 1 1 1 H22 ? bmse000196 5 6 2 57.738 1 1 1 C2 ? bmse000196 5 7 1 3.664 1 1 1 H28 ? bmse000196 5 7 1 3.664 1 1 1 H27 ? bmse000196 5 7 1 3.664 1 1 1 H25 ? bmse000196 5 7 2 74.33 1 1 1 C8 ? bmse000196 5 7 2 74.33 1 1 1 C7 ? bmse000196 5 7 2 74.33 1 1 1 C5 ? bmse000196 5 8 1 2.032 1 1 1 H18 ? bmse000196 5 8 1 2.032 1 1 1 H17 ? bmse000196 5 8 1 2.032 1 1 1 H19 ? bmse000196 5 8 2 24.517 1 1 1 C1 ? bmse000196 5 stop_ save_